Dataset

Butralin

This MassBank record with Accession MSBNK-Eawag-EQ00351105 contains the MS2 mass spectrum of Butralin with the InChIkey SPNQRCTZKIBOAX-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3
SMILES CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
InChI Key SPNQRCTZKIBOAX-UHFFFAOYSA-N
Molecular Formula C14H21N3O4
Exact Mass 295.153 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ00351105
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T10:10:07.732268
MetadataModified 2025-02-09T10:10:07.927530
MetadataPublished 2024-06-14
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
33629-47-9 ACToR
36565 PubChem
12676-07-2 ACToR
SCHEMBL55786 SureChEMBL
16951215 PubChem: Thomson Pharma
501276 eMolecules
CHEMBL1256669 ChEMBL
C18582 KEGG Ligand
HMDB0249470 Human Metabolome Database
81847 ChEBI
5CZK3K1YPB FDA SRS
DTXSID3032337 EPA CompTox Dashboard
CB2496418 ChemicalBook
The data in this table is sourced from UniChem at EBI.